REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2pn8_1_C DATA FIRST_RESID 79 DATA SEQUENCE YFQSMPAPYW EGTAVIDGEF KELKLTDYRG KYLVFFFYPL DFTFVCPTEI DATA SEQUENCE IAFGDRLEEF RSINTEVVAC SVDSQFTHLA WINTPRRQGG LGPIRIPLLS DATA SEQUENCE DLTHQISKDY GVYLEDSGHT LRGLFIIDDK GILRQITLND LPVGRSVDET DATA SEQUENCE LRLVQAFQYT DKHGEVCPAG WKPGSETIIP DPAGKLKYFD K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 79 Y HA 0.000 nan 4.550 nan 0.000 0.201 79 Y C 0.000 176.051 175.900 0.252 0.000 1.272 79 Y CA 0.000 58.206 58.100 0.177 0.000 1.940 79 Y CB 0.000 38.489 38.460 0.048 0.000 1.050 80 F N -0.538 119.423 119.950 0.018 0.000 2.745 80 F HA 0.775 5.301 4.527 -0.001 0.000 0.316 80 F C -0.832 174.981 175.800 0.022 0.000 1.155 80 F CA -1.841 56.170 58.000 0.018 0.000 0.937 80 F CB 1.409 40.416 39.000 0.012 0.000 1.361 80 F HN 0.708 nan 8.300 nan 0.000 0.472 81 Q N 0.604 120.488 119.800 0.140 0.000 2.352 81 Q HA 0.409 4.748 4.340 -0.001 0.000 0.260 81 Q C -0.159 175.831 176.000 -0.015 0.000 0.976 81 Q CA 0.523 56.344 55.803 0.031 0.000 0.881 81 Q CB 1.079 29.874 28.738 0.095 0.000 1.235 81 Q HN 0.886 nan 8.270 nan 0.000 0.419 82 S N 1.178 116.828 115.700 -0.083 0.000 3.797 82 S HA -0.199 4.270 4.470 -0.001 0.000 0.374 82 S C -0.334 174.188 174.600 -0.130 0.000 0.970 82 S CA 0.338 58.504 58.200 -0.057 0.000 1.177 82 S CB -1.155 62.069 63.200 0.041 0.000 0.891 82 S HN 0.636 nan 8.310 nan 0.000 0.491 83 M N 2.077 121.455 119.600 -0.369 0.000 2.188 83 M HA 0.279 4.758 4.480 -0.001 0.000 0.354 83 M C -2.299 173.896 176.300 -0.174 0.000 1.342 83 M CA -1.669 53.339 55.300 -0.486 0.000 1.117 83 M CB 0.637 32.826 32.600 -0.686 0.000 1.670 83 M HN -0.059 nan 8.290 nan 0.000 0.466 84 P HA 0.128 nan 4.420 nan 0.000 0.271 84 P C -1.298 175.967 177.300 -0.058 0.000 1.216 84 P CA -0.265 62.814 63.100 -0.035 0.000 0.776 84 P CB 0.512 32.218 31.700 0.010 0.000 0.881 85 A N 5.263 128.060 122.820 -0.038 0.000 2.511 85 A HA 0.311 4.630 4.320 -0.001 0.000 0.242 85 A C -1.965 175.586 177.584 -0.055 0.000 1.069 85 A CA -0.914 51.104 52.037 -0.032 0.000 0.763 85 A CB -1.322 17.741 19.000 0.105 0.000 1.001 85 A HN 0.419 nan 8.150 nan 0.000 0.498 86 P HA 0.027 nan 4.420 nan 0.000 0.265 86 P C -0.388 177.002 177.300 0.150 0.000 1.193 86 P CA 0.301 63.340 63.100 -0.102 0.000 0.765 86 P CB 0.103 31.600 31.700 -0.338 0.000 0.823 87 Y N 4.903 125.212 120.300 0.016 0.000 2.702 87 Y HA 0.181 4.730 4.550 -0.001 0.000 0.336 87 Y C 0.004 175.988 175.900 0.139 0.000 1.235 87 Y CA 0.365 58.445 58.100 -0.033 0.000 1.492 87 Y CB 0.258 38.684 38.460 -0.057 0.000 1.308 87 Y HN 0.422 nan 8.280 nan 0.000 0.589 88 W N 5.967 126.803 121.300 -0.773 0.000 3.107 88 W HA 0.584 5.244 4.660 -0.001 0.000 0.331 88 W C -1.869 174.099 176.519 -0.918 0.000 1.204 88 W CA -0.960 56.017 57.345 -0.613 0.000 1.184 88 W CB 1.119 30.394 29.460 -0.308 0.000 1.421 88 W HN 0.715 nan 8.180 nan 0.000 0.544 89 E N 1.631 121.790 120.200 -0.067 0.000 2.390 89 E HA 0.824 5.173 4.350 -0.001 0.000 0.277 89 E C -0.670 176.038 176.600 0.181 0.000 0.939 89 E CA -0.924 55.510 56.400 0.057 0.000 0.769 89 E CB 2.396 32.108 29.700 0.020 0.000 1.251 89 E HN 0.855 nan 8.360 nan 0.000 0.450 90 G N 0.465 109.369 108.800 0.173 0.000 2.340 90 G HA2 0.333 4.293 3.960 -0.001 0.000 0.299 90 G HA3 0.333 4.293 3.960 -0.001 0.000 0.299 90 G C -1.261 173.678 174.900 0.065 0.000 1.291 90 G CA -0.705 44.449 45.100 0.090 0.000 0.841 90 G HN 0.421 nan 8.290 nan 0.000 0.500 91 T N 0.849 115.403 114.554 -0.000 0.000 2.780 91 T HA 0.644 4.993 4.350 -0.001 0.000 0.294 91 T C 0.370 175.062 174.700 -0.012 0.000 0.949 91 T CA 0.701 62.783 62.100 -0.031 0.000 1.074 91 T CB 1.147 69.925 68.868 -0.150 0.000 0.910 91 T HN 1.240 nan 8.240 nan 0.000 0.501 92 A N 2.962 125.811 122.820 0.049 0.000 2.380 92 A HA 0.751 5.070 4.320 -0.001 0.000 0.315 92 A C -0.405 177.267 177.584 0.147 0.000 1.101 92 A CA -0.750 51.336 52.037 0.083 0.000 0.771 92 A CB 1.216 20.266 19.000 0.083 0.000 1.287 92 A HN 0.649 nan 8.150 nan 0.000 0.436 93 V N 2.355 122.373 119.914 0.173 0.000 2.406 93 V HA 0.368 4.488 4.120 -0.001 0.000 0.272 93 V C -0.327 175.826 176.094 0.099 0.000 1.043 93 V CA 0.282 62.706 62.300 0.208 0.000 0.915 93 V CB 0.195 32.159 31.823 0.236 0.000 0.988 93 V HN 0.607 nan 8.190 nan 0.000 0.466 94 I N 3.968 124.588 120.570 0.082 0.000 2.478 94 I HA 0.416 4.586 4.170 -0.001 0.000 0.287 94 I C -0.303 175.827 176.117 0.022 0.000 1.042 94 I CA -0.610 60.718 61.300 0.047 0.000 1.067 94 I CB 1.930 39.965 38.000 0.058 0.000 1.233 94 I HN 0.546 nan 8.210 nan 0.000 0.431 95 D N 5.130 125.536 120.400 0.009 0.000 2.708 95 D HA -0.199 4.441 4.640 -0.001 0.000 0.236 95 D C 1.147 177.435 176.300 -0.020 0.000 1.146 95 D CA 1.744 55.741 54.000 -0.004 0.000 0.662 95 D CB -1.001 39.798 40.800 -0.002 0.000 1.059 95 D HN 1.168 nan 8.370 nan 0.000 0.428 96 G N -0.551 108.236 108.800 -0.021 0.000 2.162 96 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.260 96 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.260 96 G C 0.071 174.893 174.900 -0.129 0.000 0.976 96 G CA 0.765 45.835 45.100 -0.051 0.000 0.655 96 G HN 0.529 nan 8.290 nan 0.000 0.533 97 E N -0.873 119.265 120.200 -0.104 0.000 2.277 97 E HA 0.632 4.981 4.350 -0.001 0.000 0.266 97 E C -0.745 175.834 176.600 -0.036 0.000 0.901 97 E CA -1.160 55.132 56.400 -0.181 0.000 0.782 97 E CB 1.061 30.706 29.700 -0.091 0.000 1.228 97 E HN 0.019 nan 8.360 nan 0.000 0.424 98 F N 2.040 121.971 119.950 -0.032 0.000 2.445 98 F HA 0.319 4.845 4.527 -0.001 0.000 0.359 98 F C 0.404 176.190 175.800 -0.023 0.000 1.101 98 F CA -0.616 57.354 58.000 -0.050 0.000 1.177 98 F CB 0.235 39.173 39.000 -0.103 0.000 1.110 98 F HN -0.015 nan 8.300 nan 0.000 0.522 99 K N 2.270 122.777 120.400 0.178 0.000 2.426 99 K HA 0.327 4.646 4.320 -0.001 0.000 0.251 99 K C -0.456 176.195 176.600 0.086 0.000 0.941 99 K CA -0.942 55.407 56.287 0.104 0.000 0.808 99 K CB 2.245 34.791 32.500 0.077 0.000 1.265 99 K HN 0.370 nan 8.250 nan 0.000 0.432 100 E N 1.641 121.880 120.200 0.066 0.000 2.360 100 E HA 0.211 4.561 4.350 -0.001 0.000 0.269 100 E C -0.468 176.175 176.600 0.073 0.000 1.022 100 E CA -0.501 55.937 56.400 0.063 0.000 0.887 100 E CB 0.684 30.413 29.700 0.049 0.000 0.990 100 E HN 0.287 nan 8.360 nan 0.000 0.426 101 L N 2.668 123.960 121.223 0.116 0.000 2.401 101 L HA 0.433 4.773 4.340 -0.001 0.000 0.266 101 L C -0.992 175.951 176.870 0.123 0.000 0.991 101 L CA -0.399 54.536 54.840 0.159 0.000 0.818 101 L CB 1.593 43.827 42.059 0.292 0.000 1.321 101 L HN 0.342 nan 8.230 nan 0.000 0.413 102 K N 3.403 123.719 120.400 -0.142 0.000 2.469 102 K HA 0.338 4.658 4.320 -0.001 0.000 0.254 102 K C 0.099 176.100 176.600 -0.998 0.000 0.939 102 K CA -0.858 55.105 56.287 -0.540 0.000 0.812 102 K CB 2.343 34.705 32.500 -0.231 0.000 1.301 102 K HN 0.505 nan 8.250 nan 0.000 0.433 103 L N 2.062 122.245 121.223 -1.733 0.000 2.042 103 L HA -0.174 4.166 4.340 -0.001 0.000 0.210 103 L C 1.981 178.543 176.870 -0.514 0.000 1.076 103 L CA 2.430 56.373 54.840 -1.495 0.000 0.749 103 L CB -0.761 40.398 42.059 -1.500 0.000 0.893 103 L HN 0.953 nan 8.230 nan 0.000 0.432 104 T N -4.353 110.004 114.554 -0.328 0.000 2.977 104 T HA -0.133 4.216 4.350 -0.001 0.000 0.271 104 T C 1.475 176.081 174.700 -0.158 0.000 1.105 104 T CA 0.989 63.010 62.100 -0.131 0.000 1.116 104 T CB -0.713 68.148 68.868 -0.013 0.000 0.878 104 T HN 0.336 nan 8.240 nan 0.000 0.509 105 D N 0.760 121.010 120.400 -0.249 0.000 2.263 105 D HA -0.053 4.586 4.640 -0.001 0.000 0.208 105 D C 0.808 176.804 176.300 -0.508 0.000 0.971 105 D CA 0.987 54.761 54.000 -0.375 0.000 0.867 105 D CB -0.277 40.227 40.800 -0.495 0.000 0.929 105 D HN 0.598 nan 8.370 nan 0.000 0.492 106 Y N 0.043 120.259 120.300 -0.141 0.000 2.458 106 Y HA 0.159 4.708 4.550 -0.001 0.000 0.256 106 Y C 0.867 176.727 175.900 -0.067 0.000 1.159 106 Y CA -0.429 57.621 58.100 -0.084 0.000 1.261 106 Y CB 0.282 38.691 38.460 -0.086 0.000 1.119 106 Y HN -0.341 nan 8.280 nan 0.000 0.524 107 R N 0.598 121.096 120.500 -0.003 0.000 2.640 107 R HA 0.145 4.484 4.340 -0.001 0.000 0.270 107 R C 1.326 177.628 176.300 0.005 0.000 1.024 107 R CA 0.929 57.024 56.100 -0.010 0.000 1.085 107 R CB -0.106 30.173 30.300 -0.035 0.000 0.963 107 R HN 0.606 nan 8.270 nan 0.000 0.426 108 G N 1.726 110.537 108.800 0.018 0.000 2.217 108 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.246 108 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.246 108 G C -0.116 174.835 174.900 0.086 0.000 0.990 108 G CA 0.349 45.473 45.100 0.040 0.000 0.627 108 G HN 0.496 nan 8.290 nan 0.000 0.522 109 K N -0.624 119.843 120.400 0.113 0.000 2.385 109 K HA 0.603 4.923 4.320 -0.001 0.000 0.248 109 K C -0.822 175.896 176.600 0.197 0.000 0.955 109 K CA -1.093 55.309 56.287 0.192 0.000 0.816 109 K CB 1.716 34.348 32.500 0.220 0.000 1.250 109 K HN 0.025 nan 8.250 nan 0.000 0.434 110 Y N 1.155 121.531 120.300 0.127 0.000 2.480 110 Y HA 0.171 4.721 4.550 -0.001 0.000 0.338 110 Y C -0.114 175.859 175.900 0.121 0.000 1.220 110 Y CA 0.094 58.269 58.100 0.126 0.000 1.430 110 Y CB 0.543 39.096 38.460 0.156 0.000 1.311 110 Y HN 0.329 nan 8.280 nan 0.000 0.575 111 L N 3.425 124.746 121.223 0.163 0.000 2.409 111 L HA 0.559 4.899 4.340 -0.001 0.000 0.272 111 L C -1.565 175.372 176.870 0.111 0.000 0.980 111 L CA -0.708 54.166 54.840 0.057 0.000 0.826 111 L CB 1.635 43.634 42.059 -0.100 0.000 1.268 111 L HN 0.307 nan 8.230 nan 0.000 0.407 112 V N 5.890 125.840 119.914 0.059 0.000 2.353 112 V HA 0.285 4.405 4.120 -0.001 0.000 0.264 112 V C -0.547 175.573 176.094 0.043 0.000 1.049 112 V CA -0.129 62.195 62.300 0.040 0.000 0.896 112 V CB 0.435 32.172 31.823 -0.143 0.000 1.025 112 V HN 0.609 nan 8.190 nan 0.000 0.475 113 F N 8.851 128.776 119.950 -0.041 0.000 2.375 113 F HA 0.742 5.269 4.527 -0.001 0.000 0.361 113 F C -0.652 175.117 175.800 -0.052 0.000 1.117 113 F CA -2.045 55.845 58.000 -0.183 0.000 1.037 113 F CB 1.022 39.916 39.000 -0.177 0.000 1.192 113 F HN 0.437 nan 8.300 nan 0.000 0.452 114 F N 4.774 124.294 119.950 -0.716 0.000 2.551 114 F HA 0.780 5.307 4.527 -0.001 0.000 0.316 114 F C -2.038 173.343 175.800 -0.698 0.000 1.089 114 F CA -1.742 55.929 58.000 -0.548 0.000 0.915 114 F CB 0.952 39.748 39.000 -0.340 0.000 1.186 114 F HN 0.184 nan 8.300 nan 0.000 0.456 115 F N 2.949 122.750 119.950 -0.248 0.000 2.422 115 F HA 0.573 5.100 4.527 -0.001 0.000 0.333 115 F C -0.470 175.372 175.800 0.070 0.000 1.095 115 F CA -0.881 56.955 58.000 -0.273 0.000 1.038 115 F CB 1.458 40.324 39.000 -0.222 0.000 1.156 115 F HN 0.608 nan 8.300 nan 0.000 0.483 116 Y N 0.903 121.282 120.300 0.132 0.000 2.512 116 Y HA 0.584 5.134 4.550 -0.001 0.000 0.348 116 Y C -2.675 173.280 175.900 0.092 0.000 0.990 116 Y CA -3.222 54.972 58.100 0.156 0.000 1.033 116 Y CB 0.736 39.307 38.460 0.184 0.000 1.259 116 Y HN 0.224 nan 8.280 nan 0.000 0.461 117 P HA -0.129 nan 4.420 nan 0.000 0.211 117 P C -0.664 176.494 177.300 -0.237 0.000 1.181 117 P CA 1.847 64.877 63.100 -0.115 0.000 0.929 117 P CB 0.310 31.867 31.700 -0.239 0.000 0.789 118 L N -2.458 118.695 121.223 -0.116 0.000 2.549 118 L HA 0.283 4.623 4.340 -0.001 0.000 0.259 118 L C -0.912 175.827 176.870 -0.219 0.000 0.934 118 L CA -1.129 53.604 54.840 -0.177 0.000 0.865 118 L CB 2.202 44.086 42.059 -0.292 0.000 1.352 118 L HN -0.239 nan 8.230 nan 0.000 0.410 119 D N 1.737 121.923 120.400 -0.356 0.000 2.419 119 D HA 0.217 4.857 4.640 -0.001 0.000 0.236 119 D C 0.242 175.915 176.300 -1.045 0.000 1.165 119 D CA 0.680 53.947 54.000 -1.222 0.000 0.882 119 D CB 0.254 40.620 40.800 -0.725 0.000 1.201 119 D HN 0.378 nan 8.370 nan 0.000 0.443 120 F N -1.877 117.038 119.950 -1.725 0.000 3.018 120 F HA -0.284 4.242 4.527 -0.001 0.000 0.287 120 F C 1.274 176.736 175.800 -0.564 0.000 0.813 120 F CA 0.931 58.461 58.000 -0.783 0.000 1.209 120 F CB -2.262 36.446 39.000 -0.486 0.000 1.321 120 F HN 0.418 nan 8.300 nan 0.000 0.477 121 T N -3.907 110.328 114.554 -0.533 0.000 2.664 121 T HA 0.748 5.097 4.350 -0.001 0.000 0.232 121 T C 0.831 175.110 174.700 -0.702 0.000 0.958 121 T CA 0.287 61.775 62.100 -1.020 0.000 1.095 121 T CB 0.723 69.064 68.868 -0.877 0.000 1.938 121 T HN -0.129 nan 8.240 nan 0.000 0.536 122 F N -0.650 119.365 119.950 0.108 0.000 2.534 122 F HA 0.413 4.940 4.527 -0.001 0.000 0.274 122 F C 2.615 178.474 175.800 0.099 0.000 0.917 122 F CA -0.265 57.795 58.000 0.101 0.000 1.145 122 F CB -0.924 38.117 39.000 0.068 0.000 1.145 122 F HN 0.222 nan 8.300 nan 0.000 0.746 123 V N -0.168 119.904 119.914 0.263 0.000 2.427 123 V HA -0.245 3.874 4.120 -0.001 0.000 0.248 123 V C 2.345 178.521 176.094 0.136 0.000 1.051 123 V CA 1.601 64.001 62.300 0.168 0.000 1.048 123 V CB -0.878 31.034 31.823 0.148 0.000 0.666 123 V HN 0.563 nan 8.190 nan 0.000 0.456 124 C N 0.638 120.030 119.300 0.153 0.000 2.376 124 C HA -0.124 4.335 4.460 -0.001 0.000 0.275 124 C C 0.795 175.823 174.990 0.064 0.000 1.200 124 C CA 1.727 60.835 59.018 0.151 0.000 1.756 124 C CB -2.219 25.665 27.740 0.240 0.000 2.050 124 C HN 0.511 nan 8.230 nan 0.000 0.460 125 P HA -0.115 nan 4.420 nan 0.000 0.218 125 P C 1.531 178.767 177.300 -0.107 0.000 1.149 125 P CA 2.838 65.866 63.100 -0.120 0.000 0.817 125 P CB -0.525 31.149 31.700 -0.043 0.000 0.785 126 T N -2.124 112.423 114.554 -0.011 0.000 2.788 126 T HA -0.137 4.212 4.350 -0.001 0.000 0.268 126 T C 1.779 176.466 174.700 -0.022 0.000 1.044 126 T CA 1.176 63.267 62.100 -0.016 0.000 1.139 126 T CB -0.826 68.052 68.868 0.016 0.000 0.867 126 T HN 0.204 nan 8.240 nan 0.000 0.454 127 E N 0.762 120.969 120.200 0.011 0.000 2.072 127 E HA 0.068 4.417 4.350 -0.001 0.000 0.190 127 E C 2.258 178.947 176.600 0.148 0.000 0.982 127 E CA 1.088 57.516 56.400 0.047 0.000 0.803 127 E CB -0.246 29.490 29.700 0.061 0.000 0.755 127 E HN 0.539 nan 8.360 nan 0.000 0.453 128 I N 1.101 121.723 120.570 0.087 0.000 2.226 128 I HA -0.269 3.900 4.170 -0.001 0.000 0.245 128 I C 2.356 178.490 176.117 0.028 0.000 1.100 128 I CA 1.094 62.445 61.300 0.085 0.000 1.374 128 I CB -0.193 37.647 38.000 -0.266 0.000 1.057 128 I HN 0.092 nan 8.210 nan 0.000 0.413 129 I N 0.655 121.183 120.570 -0.071 0.000 2.252 129 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 129 I C 2.800 178.901 176.117 -0.026 0.000 1.102 129 I CA 1.252 62.507 61.300 -0.074 0.000 1.385 129 I CB -0.454 37.479 38.000 -0.112 0.000 1.064 129 I HN 0.181 nan 8.210 nan 0.000 0.414 130 A N 0.801 123.598 122.820 -0.038 0.000 1.877 130 A HA -0.208 4.111 4.320 -0.001 0.000 0.216 130 A C 2.095 179.613 177.584 -0.109 0.000 1.186 130 A CA 1.620 53.591 52.037 -0.110 0.000 0.620 130 A CB -0.970 17.908 19.000 -0.202 0.000 0.822 130 A HN 0.312 nan 8.150 nan 0.000 0.443 131 F N 0.189 120.126 119.950 -0.022 0.000 2.113 131 F HA 0.019 4.546 4.527 -0.001 0.000 0.297 131 F C 2.706 178.534 175.800 0.047 0.000 1.103 131 F CA 1.256 59.264 58.000 0.014 0.000 1.248 131 F CB -0.886 38.077 39.000 -0.061 0.000 0.999 131 F HN 0.280 nan 8.300 nan 0.000 0.475 132 G N -0.414 108.509 108.800 0.205 0.000 2.421 132 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.216 132 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.216 132 G C 1.234 176.184 174.900 0.084 0.000 1.171 132 G CA 1.195 46.361 45.100 0.109 0.000 0.775 132 G HN 0.218 nan 8.290 nan 0.000 0.543 133 D N 0.147 120.577 120.400 0.050 0.000 2.263 133 D HA -0.006 4.633 4.640 -0.001 0.000 0.208 133 D C 2.132 178.464 176.300 0.052 0.000 0.971 133 D CA 0.563 54.581 54.000 0.030 0.000 0.867 133 D CB -0.014 40.783 40.800 -0.004 0.000 0.929 133 D HN 0.292 nan 8.370 nan 0.000 0.492 134 R N -0.020 120.539 120.500 0.098 0.000 2.586 134 R HA 0.165 4.504 4.340 -0.001 0.000 0.336 134 R C 1.323 177.777 176.300 0.257 0.000 1.060 134 R CA -0.250 55.924 56.100 0.124 0.000 1.079 134 R CB 0.283 30.633 30.300 0.084 0.000 1.317 134 R HN 0.009 nan 8.270 nan 0.000 0.568 135 L N 1.402 122.776 121.223 0.253 0.000 2.127 135 L HA -0.166 4.173 4.340 -0.001 0.000 0.211 135 L C 1.726 178.775 176.870 0.299 0.000 1.089 135 L CA 1.903 56.939 54.840 0.326 0.000 0.757 135 L CB -0.025 42.150 42.059 0.193 0.000 0.899 135 L HN 0.106 nan 8.230 nan 0.000 0.434 136 E N -0.133 120.170 120.200 0.172 0.000 2.268 136 E HA -0.193 4.157 4.350 -0.001 0.000 0.195 136 E C 1.984 178.631 176.600 0.077 0.000 0.995 136 E CA 0.909 57.379 56.400 0.117 0.000 0.836 136 E CB -0.112 29.628 29.700 0.067 0.000 0.763 136 E HN 0.677 nan 8.360 nan 0.000 0.491 137 E N -0.495 119.720 120.200 0.025 0.000 2.268 137 E HA -0.106 4.243 4.350 -0.001 0.000 0.195 137 E C 1.431 177.863 176.600 -0.281 0.000 0.995 137 E CA 0.581 56.888 56.400 -0.155 0.000 0.836 137 E CB -0.078 29.460 29.700 -0.271 0.000 0.763 137 E HN 0.248 nan 8.360 nan 0.000 0.491 138 F N 0.255 120.262 119.950 0.095 0.000 2.243 138 F HA 0.102 4.628 4.527 -0.001 0.000 0.287 138 F C 2.391 178.256 175.800 0.108 0.000 1.067 138 F CA 0.320 58.391 58.000 0.118 0.000 1.304 138 F CB -0.135 38.961 39.000 0.159 0.000 1.087 138 F HN -0.224 nan 8.300 nan 0.000 0.513 139 R N 0.510 121.185 120.500 0.292 0.000 2.127 139 R HA -0.145 4.194 4.340 -0.001 0.000 0.238 139 R C 2.240 178.621 176.300 0.134 0.000 1.134 139 R CA 1.661 57.880 56.100 0.197 0.000 0.975 139 R CB -0.826 29.572 30.300 0.164 0.000 0.865 139 R HN 0.365 nan 8.270 nan 0.000 0.447 140 S N 1.065 116.824 115.700 0.099 0.000 2.474 140 S HA -0.063 4.406 4.470 -0.001 0.000 0.235 140 S C 1.576 176.213 174.600 0.061 0.000 0.997 140 S CA 0.724 58.962 58.200 0.064 0.000 0.949 140 S CB -0.380 62.841 63.200 0.035 0.000 0.766 140 S HN 0.515 nan 8.310 nan 0.000 0.517 141 I N -1.888 118.727 120.570 0.075 0.000 3.531 141 I HA 0.508 4.678 4.170 -0.001 0.000 0.341 141 I C 0.126 176.309 176.117 0.110 0.000 1.550 141 I CA -0.579 60.763 61.300 0.070 0.000 1.087 141 I CB -0.724 37.298 38.000 0.035 0.000 1.408 141 I HN 0.096 nan 8.210 nan 0.000 0.484 142 N N 1.283 120.062 118.700 0.132 0.000 2.735 142 N HA -0.172 4.567 4.740 -0.001 0.000 0.248 142 N C -0.920 174.727 175.510 0.228 0.000 1.083 142 N CA 1.436 54.582 53.050 0.160 0.000 0.703 142 N CB -1.111 37.461 38.487 0.142 0.000 1.005 142 N HN 0.684 nan 8.380 nan 0.000 0.550 143 T N 0.394 115.104 114.554 0.260 0.000 2.861 143 T HA 0.445 4.794 4.350 -0.001 0.000 0.287 143 T C -0.532 174.347 174.700 0.299 0.000 1.003 143 T CA -0.807 61.492 62.100 0.331 0.000 0.977 143 T CB 2.057 71.177 68.868 0.420 0.000 0.996 143 T HN 0.040 nan 8.240 nan 0.000 0.448 144 E N 1.311 121.649 120.200 0.230 0.000 2.264 144 E HA 0.719 5.069 4.350 -0.001 0.000 0.260 144 E C -0.861 175.724 176.600 -0.025 0.000 0.961 144 E CA -0.816 55.674 56.400 0.150 0.000 0.834 144 E CB 2.332 32.187 29.700 0.259 0.000 1.230 144 E HN 0.303 nan 8.360 nan 0.000 0.412 145 V N 0.981 120.844 119.914 -0.086 0.000 2.638 145 V HA 0.423 4.543 4.120 -0.001 0.000 0.306 145 V C -0.500 175.485 176.094 -0.180 0.000 1.052 145 V CA -0.810 61.373 62.300 -0.195 0.000 0.885 145 V CB 2.060 33.727 31.823 -0.260 0.000 0.999 145 V HN 0.349 nan 8.190 nan 0.000 0.424 146 V N 3.078 122.850 119.914 -0.238 0.000 2.709 146 V HA 0.892 5.011 4.120 -0.001 0.000 0.308 146 V C 0.091 175.837 176.094 -0.580 0.000 1.062 146 V CA -0.446 61.690 62.300 -0.273 0.000 0.901 146 V CB 2.043 33.766 31.823 -0.167 0.000 1.003 146 V HN 1.058 nan 8.190 nan 0.000 0.425 147 A N 2.940 125.332 122.820 -0.713 0.000 2.337 147 A HA 0.873 5.193 4.320 -0.001 0.000 0.331 147 A C -0.705 176.470 177.584 -0.682 0.000 1.137 147 A CA -0.491 50.883 52.037 -1.104 0.000 0.807 147 A CB 1.629 20.026 19.000 -1.005 0.000 1.250 147 A HN 1.115 nan 8.150 nan 0.000 0.468 148 C N 1.636 120.484 119.300 -0.753 0.000 2.782 148 C HA 0.868 5.328 4.460 -0.001 0.000 0.328 148 C C -0.044 174.533 174.990 -0.688 0.000 1.145 148 C CA 0.340 58.959 59.018 -0.665 0.000 1.358 148 C CB 0.666 27.781 27.740 -1.041 0.000 1.841 148 C HN 1.563 nan 8.230 nan 0.000 0.477 149 S N 2.923 118.323 115.700 -0.500 0.000 2.697 149 S HA 0.575 5.044 4.470 -0.001 0.000 0.289 149 S C 0.578 175.106 174.600 -0.120 0.000 1.149 149 S CA 0.073 57.992 58.200 -0.468 0.000 0.850 149 S CB 1.019 63.717 63.200 -0.837 0.000 1.151 149 S HN 1.919 nan 8.310 nan 0.000 0.491 150 V N -1.551 118.331 119.914 -0.055 0.000 3.444 150 V HA 0.163 4.283 4.120 -0.001 0.000 0.271 150 V C 0.284 176.376 176.094 -0.002 0.000 1.188 150 V CA 0.517 62.852 62.300 0.057 0.000 1.168 150 V CB -1.399 30.520 31.823 0.160 0.000 0.810 150 V HN 0.726 nan 8.190 nan 0.000 0.500 151 D N 2.261 122.606 120.400 -0.092 0.000 2.357 151 D HA 0.220 4.860 4.640 -0.001 0.000 0.242 151 D C 0.660 176.742 176.300 -0.363 0.000 1.153 151 D CA 0.851 54.746 54.000 -0.175 0.000 0.918 151 D CB 1.534 42.244 40.800 -0.150 0.000 1.181 151 D HN 0.598 nan 8.370 nan 0.000 0.435 152 S N 0.439 115.989 115.700 -0.249 0.000 2.600 152 S HA -0.051 4.419 4.470 -0.001 0.000 0.265 152 S C 1.321 175.661 174.600 -0.433 0.000 1.325 152 S CA -0.570 57.492 58.200 -0.231 0.000 1.002 152 S CB 1.399 64.617 63.200 0.029 0.000 0.921 152 S HN 0.490 nan 8.310 nan 0.000 0.554 153 Q N 1.086 120.593 119.800 -0.489 0.000 2.226 153 Q HA -0.163 4.177 4.340 -0.001 0.000 0.204 153 Q C 1.442 177.237 176.000 -0.342 0.000 0.975 153 Q CA 1.627 57.094 55.803 -0.561 0.000 0.866 153 Q CB -0.850 27.222 28.738 -1.110 0.000 0.915 153 Q HN 0.800 nan 8.270 nan 0.000 0.440 154 F N 2.074 121.966 119.950 -0.097 0.000 2.186 154 F HA -0.049 4.477 4.527 -0.001 0.000 0.299 154 F C 2.534 178.450 175.800 0.192 0.000 1.090 154 F CA 1.579 59.673 58.000 0.156 0.000 1.307 154 F CB -0.756 38.300 39.000 0.093 0.000 1.019 154 F HN 0.026 nan 8.300 nan 0.000 0.489 155 T N -1.635 113.089 114.554 0.284 0.000 2.857 155 T HA -0.148 4.201 4.350 -0.001 0.000 0.266 155 T C 1.712 176.644 174.700 0.387 0.000 1.048 155 T CA 1.380 63.662 62.100 0.304 0.000 1.139 155 T CB -0.337 68.640 68.868 0.182 0.000 0.874 155 T HN 0.191 nan 8.240 nan 0.000 0.455 156 H N 0.787 119.998 119.070 0.236 0.000 2.319 156 H HA -0.005 4.550 4.556 -0.001 0.000 0.299 156 H C 2.180 177.665 175.328 0.262 0.000 1.092 156 H CA 0.993 57.195 56.048 0.257 0.000 1.302 156 H CB -0.862 29.003 29.762 0.172 0.000 1.373 156 H HN 0.158 nan 8.280 nan 0.000 0.497 157 L N 0.679 122.146 121.223 0.407 0.000 2.017 157 L HA -0.079 4.260 4.340 -0.001 0.000 0.208 157 L C 2.493 179.534 176.870 0.284 0.000 1.073 157 L CA 1.904 56.928 54.840 0.308 0.000 0.745 157 L CB -1.117 41.135 42.059 0.322 0.000 0.894 157 L HN 0.228 nan 8.230 nan 0.000 0.432 158 A N -1.356 121.679 122.820 0.358 0.000 1.917 158 A HA -0.306 4.014 4.320 -0.001 0.000 0.219 158 A C 2.156 180.017 177.584 0.461 0.000 1.182 158 A CA 2.060 54.335 52.037 0.397 0.000 0.633 158 A CB -1.458 17.817 19.000 0.459 0.000 0.819 158 A HN 0.734 nan 8.150 nan 0.000 0.448 159 W N 0.303 121.668 121.300 0.108 0.000 2.418 159 W HA -0.007 4.653 4.660 -0.001 0.000 0.292 159 W C 1.860 178.295 176.519 -0.140 0.000 1.213 159 W CA 0.944 58.114 57.345 -0.293 0.000 1.283 159 W CB -0.517 28.578 29.460 -0.608 0.000 1.119 159 W HN 0.314 nan 8.180 nan 0.000 0.542 160 I N 1.067 121.660 120.570 0.037 0.000 2.264 160 I HA -0.359 3.811 4.170 -0.001 0.000 0.248 160 I C 1.609 177.710 176.117 -0.027 0.000 1.111 160 I CA 1.412 62.661 61.300 -0.084 0.000 1.382 160 I CB -0.608 37.378 38.000 -0.023 0.000 1.060 160 I HN -0.100 nan 8.210 nan 0.000 0.418 161 N N 0.179 118.922 118.700 0.071 0.000 2.521 161 N HA -0.007 4.733 4.740 -0.001 0.000 0.188 161 N C 0.100 175.669 175.510 0.099 0.000 1.146 161 N CA 0.477 53.576 53.050 0.082 0.000 0.893 161 N CB -0.107 38.450 38.487 0.117 0.000 0.975 161 N HN 0.225 nan 8.380 nan 0.000 0.451 162 T N 2.577 117.199 114.554 0.113 0.000 2.767 162 T HA 0.301 4.651 4.350 -0.001 0.000 0.288 162 T C -2.493 172.233 174.700 0.044 0.000 0.963 162 T CA -1.404 60.782 62.100 0.144 0.000 1.019 162 T CB 1.889 70.942 68.868 0.308 0.000 0.923 162 T HN -0.069 nan 8.240 nan 0.000 0.468 163 P HA 0.120 nan 4.420 nan 0.000 0.265 163 P C 0.867 178.167 177.300 -0.001 0.000 1.187 163 P CA -0.138 62.973 63.100 0.018 0.000 0.766 163 P CB 0.636 32.358 31.700 0.037 0.000 0.820 164 R N 2.400 122.879 120.500 -0.036 0.000 2.105 164 R HA -0.160 4.180 4.340 -0.001 0.000 0.239 164 R C 1.964 178.265 176.300 0.002 0.000 1.135 164 R CA 1.505 57.576 56.100 -0.048 0.000 0.967 164 R CB -0.255 30.009 30.300 -0.060 0.000 0.861 164 R HN 0.472 nan 8.270 nan 0.000 0.442 165 R N 0.506 121.016 120.500 0.017 0.000 2.285 165 R HA -0.109 4.231 4.340 -0.001 0.000 0.213 165 R C 1.358 177.696 176.300 0.063 0.000 1.068 165 R CA 0.943 57.064 56.100 0.035 0.000 1.004 165 R CB 0.075 30.393 30.300 0.029 0.000 0.873 165 R HN 0.387 nan 8.270 nan 0.000 0.467 166 Q N -0.922 118.927 119.800 0.082 0.000 2.220 166 Q HA 0.158 4.497 4.340 -0.001 0.000 0.205 166 Q C 0.524 176.632 176.000 0.179 0.000 0.865 166 Q CA 0.332 56.211 55.803 0.127 0.000 0.960 166 Q CB 1.425 30.247 28.738 0.140 0.000 1.097 166 Q HN 0.452 nan 8.270 nan 0.000 0.493 167 G N 0.394 109.283 108.800 0.148 0.000 2.141 167 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.242 167 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.242 167 G C 0.362 175.391 174.900 0.214 0.000 0.982 167 G CA -0.259 44.960 45.100 0.197 0.000 0.662 167 G HN 0.516 nan 8.290 nan 0.000 0.527 168 G N -1.172 107.667 108.800 0.066 0.000 2.543 168 G HA2 0.610 4.570 3.960 -0.001 0.000 0.290 168 G HA3 0.610 4.570 3.960 -0.001 0.000 0.290 168 G C 1.133 175.728 174.900 -0.508 0.000 1.310 168 G CA -0.295 44.675 45.100 -0.216 0.000 1.025 168 G HN 0.445 nan 8.290 nan 0.000 0.502 169 L N 0.138 120.913 121.223 -0.746 0.000 2.298 169 L HA 0.236 4.575 4.340 -0.001 0.000 0.209 169 L C 2.133 178.809 176.870 -0.324 0.000 1.084 169 L CA 0.782 55.247 54.840 -0.626 0.000 0.816 169 L CB -0.825 40.769 42.059 -0.775 0.000 0.967 169 L HN 0.953 nan 8.230 nan 0.000 0.460 170 G N 0.580 109.245 108.800 -0.226 0.000 2.574 170 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.286 170 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.286 170 G C -2.272 172.560 174.900 -0.112 0.000 1.212 170 G CA -0.453 44.571 45.100 -0.127 0.000 0.979 170 G HN 0.178 nan 8.290 nan 0.000 0.557 171 P HA 0.458 nan 4.420 nan 0.000 0.261 171 P C -0.273 176.979 177.300 -0.079 0.000 1.203 171 P CA 0.481 63.543 63.100 -0.064 0.000 0.767 171 P CB 0.438 32.111 31.700 -0.045 0.000 0.785 172 I N 4.098 124.625 120.570 -0.072 0.000 2.569 172 I HA 0.312 4.481 4.170 -0.001 0.000 0.290 172 I C 0.691 176.784 176.117 -0.040 0.000 1.088 172 I CA -0.788 60.468 61.300 -0.074 0.000 1.047 172 I CB 2.147 40.071 38.000 -0.127 0.000 1.237 172 I HN 0.252 nan 8.210 nan 0.000 0.421 173 R N 6.157 126.644 120.500 -0.021 0.000 2.509 173 R HA 0.313 4.652 4.340 -0.001 0.000 0.297 173 R C -0.097 176.211 176.300 0.014 0.000 0.951 173 R CA -0.125 55.978 56.100 0.005 0.000 1.103 173 R CB 0.597 30.910 30.300 0.023 0.000 1.283 173 R HN 0.550 nan 8.270 nan 0.000 0.534 174 I N -0.680 119.885 120.570 -0.008 0.000 2.437 174 I HA 0.523 4.692 4.170 -0.001 0.000 0.298 174 I C -2.627 173.462 176.117 -0.048 0.000 0.984 174 I CA -2.891 58.399 61.300 -0.017 0.000 1.214 174 I CB 1.099 39.080 38.000 -0.033 0.000 1.365 174 I HN -0.319 nan 8.210 nan 0.000 0.469 175 P HA 0.216 nan 4.420 nan 0.000 0.268 175 P C -1.002 176.225 177.300 -0.122 0.000 1.205 175 P CA 0.034 63.117 63.100 -0.027 0.000 0.771 175 P CB 0.520 32.250 31.700 0.049 0.000 0.858 176 L N 3.542 124.693 121.223 -0.120 0.000 2.277 176 L HA 0.345 4.684 4.340 -0.001 0.000 0.284 176 L C 0.013 176.821 176.870 -0.103 0.000 1.028 176 L CA -0.995 53.703 54.840 -0.237 0.000 0.835 176 L CB 0.875 42.684 42.059 -0.417 0.000 1.215 176 L HN 0.267 nan 8.230 nan 0.000 0.425 177 L N 2.884 124.023 121.223 -0.139 0.000 2.326 177 L HA 0.357 4.697 4.340 -0.001 0.000 0.278 177 L C 0.354 177.270 176.870 0.076 0.000 1.092 177 L CA 0.574 55.365 54.840 -0.082 0.000 0.810 177 L CB 1.721 43.597 42.059 -0.305 0.000 1.153 177 L HN 0.518 nan 8.230 nan 0.000 0.439 178 S N 2.627 118.357 115.700 0.050 0.000 2.480 178 S HA 0.354 4.823 4.470 -0.001 0.000 0.286 178 S C -0.360 174.203 174.600 -0.062 0.000 1.180 178 S CA -0.561 57.616 58.200 -0.039 0.000 1.075 178 S CB 0.610 63.692 63.200 -0.195 0.000 0.996 178 S HN 0.731 nan 8.310 nan 0.000 0.487 179 D N 4.666 125.042 120.400 -0.040 0.000 2.943 179 D HA 0.277 4.917 4.640 -0.001 0.000 0.347 179 D C 1.193 177.516 176.300 0.037 0.000 1.305 179 D CA -0.244 53.761 54.000 0.007 0.000 0.870 179 D CB -0.269 40.567 40.800 0.059 0.000 1.081 179 D HN 0.565 nan 8.370 nan 0.000 0.492 180 L N -0.088 121.115 121.223 -0.034 0.000 2.043 180 L HA -0.166 4.174 4.340 -0.001 0.000 0.212 180 L C 2.424 179.168 176.870 -0.210 0.000 1.075 180 L CA 1.862 56.660 54.840 -0.070 0.000 0.752 180 L CB -0.552 41.455 42.059 -0.088 0.000 0.891 180 L HN 0.375 nan 8.230 nan 0.000 0.432 181 T N -4.851 109.599 114.554 -0.173 0.000 3.072 181 T HA -0.128 4.221 4.350 -0.001 0.000 0.266 181 T C 0.775 175.294 174.700 -0.302 0.000 1.127 181 T CA 0.870 62.817 62.100 -0.256 0.000 1.107 181 T CB -0.438 68.357 68.868 -0.121 0.000 0.910 181 T HN 0.621 nan 8.240 nan 0.000 0.513 182 H N -1.153 117.821 119.070 -0.161 0.000 3.415 182 H HA -0.219 4.337 4.556 -0.001 0.000 0.213 182 H C 1.413 176.612 175.328 -0.216 0.000 1.091 182 H CA 0.581 56.453 56.048 -0.292 0.000 1.182 182 H CB -1.621 27.719 29.762 -0.702 0.000 1.160 182 H HN 0.421 nan 8.280 nan 0.000 0.319 183 Q N 1.348 121.148 119.800 0.001 0.000 2.079 183 Q HA -0.023 4.316 4.340 -0.001 0.000 0.200 183 Q C 2.102 178.159 176.000 0.095 0.000 0.974 183 Q CA 2.096 57.915 55.803 0.027 0.000 0.840 183 Q CB -0.018 28.744 28.738 0.041 0.000 0.898 183 Q HN 0.721 nan 8.270 nan 0.000 0.430 184 I N -0.469 120.185 120.570 0.139 0.000 2.202 184 I HA -0.259 3.911 4.170 -0.001 0.000 0.242 184 I C 2.211 178.501 176.117 0.289 0.000 1.091 184 I CA 1.150 62.605 61.300 0.259 0.000 1.368 184 I CB -0.376 37.747 38.000 0.205 0.000 1.058 184 I HN 0.107 nan 8.210 nan 0.000 0.410 185 S N 0.740 116.525 115.700 0.141 0.000 2.359 185 S HA -0.211 4.258 4.470 -0.001 0.000 0.224 185 S C 1.976 176.536 174.600 -0.066 0.000 1.035 185 S CA 1.468 59.586 58.200 -0.136 0.000 1.018 185 S CB -0.237 62.921 63.200 -0.069 0.000 0.876 185 S HN 0.372 nan 8.310 nan 0.000 0.448 186 K N 0.796 121.193 120.400 -0.005 0.000 2.057 186 K HA -0.078 4.241 4.320 -0.001 0.000 0.206 186 K C 1.640 178.266 176.600 0.042 0.000 1.050 186 K CA 1.370 57.669 56.287 0.020 0.000 0.935 186 K CB -0.208 32.278 32.500 -0.022 0.000 0.715 186 K HN 0.204 nan 8.250 nan 0.000 0.439 187 D N -0.119 120.334 120.400 0.088 0.000 2.178 187 D HA -0.146 4.494 4.640 -0.001 0.000 0.201 187 D C 1.255 177.530 176.300 -0.042 0.000 0.980 187 D CA 1.244 55.285 54.000 0.068 0.000 0.842 187 D CB -0.050 40.841 40.800 0.153 0.000 0.948 187 D HN 0.239 nan 8.370 nan 0.000 0.472 188 Y N -0.282 119.982 120.300 -0.060 0.000 2.466 188 Y HA 0.259 4.809 4.550 -0.001 0.000 0.272 188 Y C 1.755 177.606 175.900 -0.081 0.000 1.169 188 Y CA 0.359 58.359 58.100 -0.166 0.000 1.285 188 Y CB 0.414 38.671 38.460 -0.338 0.000 1.078 188 Y HN 0.010 nan 8.280 nan 0.000 0.523 189 G N 0.409 109.225 108.800 0.026 0.000 2.160 189 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.251 189 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.251 189 G C 0.733 175.650 174.900 0.029 0.000 1.008 189 G CA 0.679 45.804 45.100 0.042 0.000 0.724 189 G HN 0.599 nan 8.290 nan 0.000 0.514 190 V N -3.572 116.306 119.914 -0.060 0.000 3.528 190 V HA 0.551 4.671 4.120 -0.001 0.000 0.294 190 V C 0.892 176.911 176.094 -0.125 0.000 1.404 190 V CA -0.106 62.121 62.300 -0.122 0.000 1.065 190 V CB -0.313 31.339 31.823 -0.284 0.000 0.904 190 V HN 0.576 nan 8.190 nan 0.000 0.435 191 Y N 2.254 122.429 120.300 -0.207 0.000 2.377 191 Y HA 0.580 5.129 4.550 -0.001 0.000 0.330 191 Y C -0.018 175.779 175.900 -0.172 0.000 1.108 191 Y CA -0.993 56.983 58.100 -0.206 0.000 1.308 191 Y CB 0.726 39.076 38.460 -0.183 0.000 1.216 191 Y HN 0.227 nan 8.280 nan 0.000 0.518 192 L N 7.177 127.860 121.223 -0.901 0.000 2.262 192 L HA 0.247 4.586 4.340 -0.001 0.000 0.288 192 L C 1.081 177.368 176.870 -0.970 0.000 1.035 192 L CA -0.520 53.886 54.840 -0.723 0.000 0.820 192 L CB 1.200 42.917 42.059 -0.569 0.000 1.204 192 L HN 0.686 nan 8.230 nan 0.000 0.424 193 E N 1.935 121.803 120.200 -0.554 0.000 2.153 193 E HA -0.193 4.156 4.350 -0.001 0.000 0.194 193 E C 1.247 177.705 176.600 -0.236 0.000 0.988 193 E CA 1.383 57.600 56.400 -0.304 0.000 0.811 193 E CB 0.188 29.847 29.700 -0.068 0.000 0.746 193 E HN 0.776 nan 8.360 nan 0.000 0.466 194 D N -0.476 119.779 120.400 -0.242 0.000 2.249 194 D HA -0.017 4.622 4.640 -0.001 0.000 0.205 194 D C 1.569 177.750 176.300 -0.198 0.000 0.962 194 D CA 0.618 54.519 54.000 -0.165 0.000 0.860 194 D CB -0.241 40.485 40.800 -0.123 0.000 0.955 194 D HN -0.078 nan 8.370 nan 0.000 0.505 195 S N -0.782 114.709 115.700 -0.348 0.000 2.483 195 S HA 0.353 4.822 4.470 -0.001 0.000 0.221 195 S C 1.711 176.102 174.600 -0.349 0.000 1.030 195 S CA 0.349 58.314 58.200 -0.392 0.000 0.925 195 S CB 0.530 63.298 63.200 -0.719 0.000 0.795 195 S HN 0.613 nan 8.310 nan 0.000 0.511 196 G N 2.346 110.885 108.800 -0.435 0.000 2.147 196 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.244 196 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.244 196 G C -0.132 174.694 174.900 -0.123 0.000 1.005 196 G CA 0.662 45.653 45.100 -0.183 0.000 0.713 196 G HN 0.869 nan 8.290 nan 0.000 0.515 197 H N -2.883 116.013 119.070 -0.290 0.000 2.933 197 H HA 0.803 5.359 4.556 -0.001 0.000 0.310 197 H C 0.160 175.355 175.328 -0.222 0.000 1.351 197 H CA -0.227 55.722 56.048 -0.164 0.000 1.137 197 H CB 0.300 30.004 29.762 -0.097 0.000 1.853 197 H HN 0.560 nan 8.280 nan 0.000 0.539 198 T N -0.280 114.349 114.554 0.125 0.000 2.847 198 T HA 0.488 4.837 4.350 -0.001 0.000 0.279 198 T C 0.457 175.227 174.700 0.118 0.000 0.984 198 T CA -0.526 61.585 62.100 0.018 0.000 0.988 198 T CB 0.624 69.476 68.868 -0.027 0.000 1.040 198 T HN 0.681 nan 8.240 nan 0.000 0.528 199 L N -0.598 120.637 121.223 0.019 0.000 2.600 199 L HA 0.550 4.889 4.340 -0.001 0.000 0.221 199 L C 0.691 177.625 176.870 0.107 0.000 1.197 199 L CA -0.942 53.938 54.840 0.067 0.000 0.838 199 L CB -0.362 41.708 42.059 0.018 0.000 1.474 199 L HN 0.599 nan 8.230 nan 0.000 0.514 200 R N 0.167 120.734 120.500 0.110 0.000 2.870 200 R HA 0.448 4.788 4.340 -0.001 0.000 0.254 200 R C -0.297 176.069 176.300 0.110 0.000 1.392 200 R CA 0.007 56.194 56.100 0.146 0.000 1.322 200 R CB -0.106 30.268 30.300 0.124 0.000 1.205 200 R HN 0.876 nan 8.270 nan 0.000 0.597 201 G N 2.459 111.355 108.800 0.160 0.000 2.335 201 G HA2 0.420 4.379 3.960 -0.001 0.000 0.314 201 G HA3 0.420 4.379 3.960 -0.001 0.000 0.314 201 G C -0.941 174.044 174.900 0.142 0.000 1.129 201 G CA -0.488 44.671 45.100 0.098 0.000 0.912 201 G HN 0.386 nan 8.290 nan 0.000 0.443 202 L N 2.296 123.413 121.223 -0.178 0.000 2.346 202 L HA 0.855 5.195 4.340 -0.001 0.000 0.276 202 L C -1.442 175.188 176.870 -0.400 0.000 1.006 202 L CA -1.018 53.769 54.840 -0.089 0.000 0.817 202 L CB 1.486 43.518 42.059 -0.045 0.000 1.272 202 L HN 0.407 nan 8.230 nan 0.000 0.421 203 F N 5.115 125.162 119.950 0.163 0.000 2.529 203 F HA 0.520 5.046 4.527 -0.001 0.000 0.320 203 F C -0.252 175.658 175.800 0.182 0.000 1.118 203 F CA -0.516 57.616 58.000 0.219 0.000 0.915 203 F CB 1.833 41.063 39.000 0.385 0.000 1.161 203 F HN 0.186 nan 8.300 nan 0.000 0.445 204 I N 5.045 125.776 120.570 0.268 0.000 2.330 204 I HA 0.411 4.581 4.170 -0.001 0.000 0.289 204 I C -0.652 175.529 176.117 0.105 0.000 1.001 204 I CA -0.356 61.067 61.300 0.205 0.000 1.193 204 I CB 1.075 39.195 38.000 0.200 0.000 1.345 204 I HN 0.455 nan 8.210 nan 0.000 0.461 205 I N 5.728 126.340 120.570 0.071 0.000 2.404 205 I HA 0.235 4.405 4.170 -0.001 0.000 0.293 205 I C -0.204 175.690 176.117 -0.371 0.000 0.992 205 I CA -0.766 60.491 61.300 -0.072 0.000 1.149 205 I CB 1.656 39.671 38.000 0.025 0.000 1.315 205 I HN 0.561 nan 8.210 nan 0.000 0.446 206 D N 4.239 124.283 120.400 -0.594 0.000 2.433 206 D HA 0.003 4.643 4.640 -0.001 0.000 0.255 206 D C 0.791 176.750 176.300 -0.568 0.000 1.226 206 D CA -0.456 52.840 54.000 -1.174 0.000 1.015 206 D CB 0.537 40.813 40.800 -0.874 0.000 1.091 206 D HN 0.634 nan 8.370 nan 0.000 0.527 207 D N -0.909 119.232 120.400 -0.432 0.000 2.309 207 D HA -0.158 4.482 4.640 -0.001 0.000 0.212 207 D C 0.860 177.117 176.300 -0.073 0.000 0.968 207 D CA 0.587 54.526 54.000 -0.102 0.000 0.882 207 D CB -0.212 40.619 40.800 0.052 0.000 0.918 207 D HN 0.208 nan 8.370 nan 0.000 0.503 208 K N -0.565 119.775 120.400 -0.100 0.000 2.404 208 K HA 0.335 4.655 4.320 -0.001 0.000 0.194 208 K C 1.584 178.143 176.600 -0.070 0.000 1.023 208 K CA 0.447 56.696 56.287 -0.063 0.000 1.094 208 K CB -0.043 32.431 32.500 -0.044 0.000 0.841 208 K HN 0.544 nan 8.250 nan 0.000 0.523 209 G N 0.854 109.593 108.800 -0.100 0.000 2.141 209 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.242 209 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.242 209 G C 0.032 174.887 174.900 -0.074 0.000 0.982 209 G CA -0.142 44.910 45.100 -0.080 0.000 0.662 209 G HN 0.372 nan 8.290 nan 0.000 0.527 210 I N 0.921 121.428 120.570 -0.104 0.000 2.365 210 I HA 0.397 4.566 4.170 -0.001 0.000 0.291 210 I C 0.671 176.721 176.117 -0.113 0.000 1.004 210 I CA -1.357 59.886 61.300 -0.095 0.000 1.311 210 I CB 1.208 39.156 38.000 -0.087 0.000 1.401 210 I HN 0.093 nan 8.210 nan 0.000 0.491 211 L N 8.545 129.723 121.223 -0.075 0.000 2.418 211 L HA 0.181 4.521 4.340 -0.001 0.000 0.274 211 L C 1.179 177.983 176.870 -0.109 0.000 1.135 211 L CA 0.600 55.422 54.840 -0.031 0.000 0.870 211 L CB 0.071 42.154 42.059 0.039 0.000 1.154 211 L HN 0.447 nan 8.230 nan 0.000 0.462 212 R N 2.387 122.770 120.500 -0.196 0.000 2.279 212 R HA 0.306 4.645 4.340 -0.001 0.000 0.195 212 R C -0.128 175.977 176.300 -0.324 0.000 0.905 212 R CA 0.200 56.031 56.100 -0.449 0.000 1.044 212 R CB 0.095 29.768 30.300 -1.044 0.000 1.056 212 R HN 0.627 nan 8.270 nan 0.000 0.535 213 Q N 0.378 120.116 119.800 -0.102 0.000 2.352 213 Q HA 0.438 4.777 4.340 -0.001 0.000 0.270 213 Q C -1.617 174.410 176.000 0.046 0.000 1.006 213 Q CA -0.361 55.467 55.803 0.042 0.000 0.880 213 Q CB 2.404 31.233 28.738 0.152 0.000 1.392 213 Q HN 0.066 nan 8.270 nan 0.000 0.401 214 I N 1.947 122.516 120.570 -0.002 0.000 2.466 214 I HA 0.413 4.583 4.170 -0.001 0.000 0.289 214 I C -0.537 175.490 176.117 -0.150 0.000 1.026 214 I CA -0.538 60.656 61.300 -0.177 0.000 1.078 214 I CB 2.499 40.434 38.000 -0.109 0.000 1.249 214 I HN 0.380 nan 8.210 nan 0.000 0.429 215 T N 7.229 121.643 114.554 -0.233 0.000 2.847 215 T HA 0.572 4.921 4.350 -0.001 0.000 0.291 215 T C -0.451 174.159 174.700 -0.150 0.000 0.998 215 T CA -0.431 61.597 62.100 -0.120 0.000 0.967 215 T CB 0.859 69.699 68.868 -0.047 0.000 0.954 215 T HN 0.265 nan 8.240 nan 0.000 0.441 216 L N 3.955 125.126 121.223 -0.087 0.000 2.319 216 L HA 0.571 4.910 4.340 -0.001 0.000 0.281 216 L C -0.393 176.471 176.870 -0.010 0.000 1.005 216 L CA -1.023 53.786 54.840 -0.051 0.000 0.828 216 L CB 1.279 43.315 42.059 -0.038 0.000 1.227 216 L HN 0.428 nan 8.230 nan 0.000 0.415 217 N N 1.348 120.054 118.700 0.011 0.000 2.362 217 N HA 0.241 4.981 4.740 -0.001 0.000 0.298 217 N C -0.599 174.932 175.510 0.035 0.000 1.048 217 N CA -0.578 52.487 53.050 0.025 0.000 0.858 217 N CB 1.594 40.102 38.487 0.035 0.000 1.218 217 N HN 0.474 nan 8.380 nan 0.000 0.488 218 D N 0.691 121.110 120.400 0.031 0.000 2.364 218 D HA 0.014 4.653 4.640 -0.001 0.000 0.236 218 D C 1.401 177.736 176.300 0.058 0.000 1.221 218 D CA 0.065 54.088 54.000 0.038 0.000 0.891 218 D CB 0.801 41.618 40.800 0.028 0.000 1.190 218 D HN 0.381 nan 8.370 nan 0.000 0.449 219 L N 1.992 123.257 121.223 0.071 0.000 2.079 219 L HA -0.102 4.238 4.340 -0.001 0.000 0.210 219 L C -0.555 176.372 176.870 0.094 0.000 1.081 219 L CA 0.834 55.733 54.840 0.097 0.000 0.752 219 L CB -1.507 40.623 42.059 0.119 0.000 0.896 219 L HN 0.507 nan 8.230 nan 0.000 0.433 220 P HA 0.043 nan 4.420 nan 0.000 0.245 220 P C -0.117 177.220 177.300 0.061 0.000 1.212 220 P CA 0.730 63.872 63.100 0.070 0.000 0.774 220 P CB 0.293 32.022 31.700 0.048 0.000 0.999 221 V N 0.120 120.069 119.914 0.058 0.000 2.482 221 V HA 0.549 4.669 4.120 -0.001 0.000 0.295 221 V C 0.780 176.903 176.094 0.048 0.000 1.026 221 V CA -0.865 61.462 62.300 0.044 0.000 0.856 221 V CB 1.508 33.350 31.823 0.032 0.000 1.001 221 V HN 0.051 nan 8.190 nan 0.000 0.424 222 G N 4.022 112.848 108.800 0.043 0.000 2.606 222 G HA2 0.461 4.421 3.960 -0.001 0.000 0.252 222 G HA3 0.461 4.421 3.960 -0.001 0.000 0.252 222 G C -0.019 174.892 174.900 0.018 0.000 1.206 222 G CA -0.415 44.707 45.100 0.038 0.000 0.861 222 G HN 0.659 nan 8.290 nan 0.000 0.561 223 R N -0.739 119.769 120.500 0.013 0.000 2.574 223 R HA 0.511 4.850 4.340 -0.001 0.000 0.266 223 R C 0.139 176.422 176.300 -0.029 0.000 1.157 223 R CA -0.331 55.773 56.100 0.007 0.000 1.187 223 R CB 0.772 31.084 30.300 0.020 0.000 1.179 223 R HN 0.469 nan 8.270 nan 0.000 0.600 224 S N -0.487 115.197 115.700 -0.026 0.000 2.552 224 S HA 0.184 4.654 4.470 -0.001 0.000 0.314 224 S C 0.866 175.388 174.600 -0.130 0.000 1.099 224 S CA -0.837 57.316 58.200 -0.079 0.000 1.070 224 S CB 1.510 64.690 63.200 -0.033 0.000 0.998 224 S HN 0.375 nan 8.310 nan 0.000 0.474 225 V N 4.493 124.208 119.914 -0.332 0.000 2.358 225 V HA -0.100 4.019 4.120 -0.001 0.000 0.246 225 V C 2.100 178.137 176.094 -0.095 0.000 1.047 225 V CA 1.926 63.971 62.300 -0.426 0.000 1.035 225 V CB -0.499 30.982 31.823 -0.571 0.000 0.658 225 V HN 0.821 nan 8.190 nan 0.000 0.452 226 D N -0.187 120.154 120.400 -0.098 0.000 2.117 226 D HA -0.204 4.435 4.640 -0.001 0.000 0.197 226 D C 2.191 178.489 176.300 -0.003 0.000 0.987 226 D CA 1.669 55.633 54.000 -0.060 0.000 0.829 226 D CB 0.022 40.781 40.800 -0.068 0.000 0.961 226 D HN 0.487 nan 8.370 nan 0.000 0.460 227 E N 0.655 120.866 120.200 0.018 0.000 2.072 227 E HA -0.120 4.229 4.350 -0.001 0.000 0.191 227 E C 1.925 178.601 176.600 0.128 0.000 0.985 227 E CA 1.459 57.895 56.400 0.061 0.000 0.801 227 E CB -0.325 29.407 29.700 0.054 0.000 0.750 227 E HN 0.064 nan 8.360 nan 0.000 0.452 228 T N 0.972 115.635 114.554 0.182 0.000 2.720 228 T HA -0.126 4.224 4.350 -0.001 0.000 0.268 228 T C 1.872 176.777 174.700 0.341 0.000 1.037 228 T CA 1.410 63.700 62.100 0.318 0.000 1.144 228 T CB -0.311 68.856 68.868 0.499 0.000 0.864 228 T HN 0.118 nan 8.240 nan 0.000 0.444 229 L N 0.414 121.773 121.223 0.227 0.000 2.046 229 L HA -0.080 4.259 4.340 -0.001 0.000 0.208 229 L C 2.906 179.826 176.870 0.084 0.000 1.077 229 L CA 1.311 56.176 54.840 0.041 0.000 0.747 229 L CB -0.458 41.483 42.059 -0.197 0.000 0.896 229 L HN 0.159 nan 8.230 nan 0.000 0.432 230 R N 0.408 120.964 120.500 0.093 0.000 2.091 230 R HA -0.195 4.144 4.340 -0.001 0.000 0.238 230 R C 2.306 178.730 176.300 0.206 0.000 1.136 230 R CA 1.555 57.738 56.100 0.137 0.000 0.959 230 R CB -0.245 30.113 30.300 0.098 0.000 0.856 230 R HN 0.316 nan 8.270 nan 0.000 0.437 231 L N -0.090 121.253 121.223 0.200 0.000 2.027 231 L HA -0.156 4.183 4.340 -0.001 0.000 0.206 231 L C 2.484 179.546 176.870 0.320 0.000 1.074 231 L CA 0.915 55.896 54.840 0.235 0.000 0.745 231 L CB -0.382 41.871 42.059 0.323 0.000 0.898 231 L HN 0.063 nan 8.230 nan 0.000 0.433 232 V N -0.323 119.776 119.914 0.308 0.000 2.287 232 V HA -0.345 3.775 4.120 -0.001 0.000 0.248 232 V C 2.476 178.615 176.094 0.076 0.000 1.053 232 V CA 1.859 64.289 62.300 0.216 0.000 1.027 232 V CB -0.619 31.343 31.823 0.232 0.000 0.646 232 V HN 0.498 nan 8.190 nan 0.000 0.447 233 Q N -0.261 119.618 119.800 0.132 0.000 2.096 233 Q HA -0.184 4.156 4.340 -0.001 0.000 0.204 233 Q C 2.414 178.495 176.000 0.135 0.000 0.982 233 Q CA 1.885 57.803 55.803 0.191 0.000 0.850 233 Q CB -0.457 28.468 28.738 0.312 0.000 0.901 233 Q HN 0.686 nan 8.270 nan 0.000 0.422 234 A N 0.206 123.025 122.820 -0.003 0.000 1.902 234 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 234 A C 1.761 179.092 177.584 -0.422 0.000 1.181 234 A CA 1.182 52.867 52.037 -0.586 0.000 0.623 234 A CB -0.697 17.982 19.000 -0.535 0.000 0.818 234 A HN 0.304 nan 8.150 nan 0.000 0.443 235 F N 0.232 120.135 119.950 -0.079 0.000 2.186 235 F HA -0.149 4.378 4.527 -0.001 0.000 0.299 235 F C 2.745 178.532 175.800 -0.022 0.000 1.090 235 F CA 1.715 59.716 58.000 0.003 0.000 1.307 235 F CB -0.524 38.576 39.000 0.167 0.000 1.019 235 F HN 0.296 nan 8.300 nan 0.000 0.489 236 Q N -1.383 118.424 119.800 0.012 0.000 2.124 236 Q HA -0.250 4.090 4.340 -0.001 0.000 0.202 236 Q C 2.070 178.095 176.000 0.042 0.000 0.977 236 Q CA 1.792 57.577 55.803 -0.030 0.000 0.850 236 Q CB -0.548 28.118 28.738 -0.121 0.000 0.901 236 Q HN 0.509 nan 8.270 nan 0.000 0.429 237 Y N 1.530 121.788 120.300 -0.069 0.000 2.145 237 Y HA -0.268 4.282 4.550 -0.001 0.000 0.286 237 Y C 2.741 178.637 175.900 -0.007 0.000 1.145 237 Y CA 2.059 60.154 58.100 -0.008 0.000 1.148 237 Y CB -0.309 38.033 38.460 -0.197 0.000 0.981 237 Y HN 0.232 nan 8.280 nan 0.000 0.507 238 T N -2.760 111.805 114.554 0.018 0.000 2.821 238 T HA -0.160 4.190 4.350 -0.001 0.000 0.267 238 T C 1.562 176.259 174.700 -0.006 0.000 1.046 238 T CA 1.460 63.553 62.100 -0.011 0.000 1.139 238 T CB -0.525 68.308 68.868 -0.058 0.000 0.871 238 T HN 0.237 nan 8.240 nan 0.000 0.454 239 D N 1.568 121.992 120.400 0.039 0.000 2.123 239 D HA -0.074 4.565 4.640 -0.001 0.000 0.196 239 D C 2.047 178.308 176.300 -0.065 0.000 0.992 239 D CA 1.348 55.374 54.000 0.044 0.000 0.833 239 D CB -0.247 40.625 40.800 0.121 0.000 0.954 239 D HN 0.568 nan 8.370 nan 0.000 0.455 240 K N -0.798 119.494 120.400 -0.181 0.000 2.116 240 K HA -0.068 4.251 4.320 -0.001 0.000 0.203 240 K C 1.601 177.869 176.600 -0.553 0.000 1.052 240 K CA 0.964 57.014 56.287 -0.396 0.000 0.952 240 K CB 0.235 32.392 32.500 -0.572 0.000 0.729 240 K HN 0.215 nan 8.250 nan 0.000 0.446 241 H N -1.856 117.052 119.070 -0.270 0.000 2.855 241 H HA 0.193 4.749 4.556 -0.001 0.000 0.259 241 H C 1.074 176.325 175.328 -0.129 0.000 0.972 241 H CA 0.811 56.705 56.048 -0.257 0.000 1.213 241 H CB 1.382 30.850 29.762 -0.491 0.000 1.451 241 H HN 0.472 nan 8.280 nan 0.000 0.484 242 G N 1.721 110.516 108.800 -0.008 0.000 2.168 242 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.263 242 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.263 242 G C 0.016 174.929 174.900 0.022 0.000 0.977 242 G CA 0.599 45.703 45.100 0.008 0.000 0.659 242 G HN 0.451 nan 8.290 nan 0.000 0.533 243 E N -0.599 119.625 120.200 0.041 0.000 2.280 243 E HA 0.600 4.950 4.350 -0.001 0.000 0.264 243 E C 0.586 177.179 176.600 -0.011 0.000 1.064 243 E CA -0.351 56.069 56.400 0.033 0.000 0.900 243 E CB 2.050 31.805 29.700 0.092 0.000 1.123 243 E HN 0.712 nan 8.360 nan 0.000 0.418 244 V N -1.856 118.015 119.914 -0.072 0.000 2.881 244 V HA 0.502 4.622 4.120 -0.001 0.000 0.316 244 V C -0.536 175.416 176.094 -0.237 0.000 1.070 244 V CA -1.027 61.191 62.300 -0.138 0.000 0.976 244 V CB 1.527 33.289 31.823 -0.103 0.000 1.038 244 V HN 0.747 nan 8.190 nan 0.000 0.446 245 C N 4.503 123.609 119.300 -0.323 0.000 2.239 245 C HA 0.637 5.097 4.460 -0.001 0.000 0.325 245 C C -1.738 173.126 174.990 -0.210 0.000 1.231 245 C CA -0.603 58.159 59.018 -0.426 0.000 1.652 245 C CB 0.020 27.303 27.740 -0.761 0.000 2.284 245 C HN 0.867 nan 8.230 nan 0.000 0.499 246 P HA 0.198 nan 4.420 nan 0.000 0.271 246 P C -0.210 177.108 177.300 0.030 0.000 1.238 246 P CA -0.031 63.029 63.100 -0.066 0.000 0.794 246 P CB 0.446 32.111 31.700 -0.058 0.000 0.959 247 A N 1.301 124.144 122.820 0.038 0.000 2.591 247 A HA 0.331 4.650 4.320 -0.001 0.000 0.244 247 A C 1.533 179.163 177.584 0.076 0.000 1.031 247 A CA 0.821 52.891 52.037 0.055 0.000 0.767 247 A CB -1.646 17.389 19.000 0.058 0.000 0.942 247 A HN 0.956 nan 8.150 nan 0.000 0.514 248 G N 1.239 110.085 108.800 0.077 0.000 2.162 248 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.260 248 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.260 248 G C 0.261 175.207 174.900 0.078 0.000 0.976 248 G CA 0.444 45.582 45.100 0.063 0.000 0.655 248 G HN 1.800 nan 8.290 nan 0.000 0.533 249 W N 1.727 122.976 121.300 -0.084 0.000 2.391 249 W HA 0.462 5.121 4.660 -0.001 0.000 0.339 249 W C 0.522 176.970 176.519 -0.118 0.000 1.252 249 W CA 0.759 58.034 57.345 -0.117 0.000 1.304 249 W CB 0.412 29.775 29.460 -0.161 0.000 1.179 249 W HN 0.210 nan 8.180 nan 0.000 0.567 250 K N 6.058 125.885 120.400 -0.956 0.000 2.480 250 K HA 0.386 4.705 4.320 -0.001 0.000 0.258 250 K C -2.487 172.941 176.600 -1.953 0.000 0.990 250 K CA -2.138 53.457 56.287 -1.153 0.000 0.857 250 K CB 1.686 33.863 32.500 -0.538 0.000 1.384 250 K HN 0.089 nan 8.250 nan 0.000 0.446 251 P HA -0.098 nan 4.420 nan 0.000 0.261 251 P C 0.461 177.392 177.300 -0.616 0.000 1.173 251 P CA 1.391 63.965 63.100 -0.876 0.000 0.760 251 P CB 0.309 31.794 31.700 -0.358 0.000 0.783 252 G N 1.694 110.217 108.800 -0.461 0.000 2.234 252 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.235 252 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.235 252 G C 0.467 175.183 174.900 -0.306 0.000 0.997 252 G CA -0.021 44.901 45.100 -0.297 0.000 0.623 252 G HN 0.575 nan 8.290 nan 0.000 0.514 253 S N 1.067 116.457 115.700 -0.516 0.000 2.603 253 S HA 0.451 4.920 4.470 -0.001 0.000 0.268 253 S C 0.388 174.942 174.600 -0.077 0.000 1.317 253 S CA -0.442 57.555 58.200 -0.338 0.000 1.012 253 S CB 1.111 64.006 63.200 -0.508 0.000 0.926 253 S HN 0.465 nan 8.310 nan 0.000 0.539 254 E N 1.460 121.684 120.200 0.040 0.000 2.392 254 E HA 0.197 4.546 4.350 -0.001 0.000 0.264 254 E C 0.295 177.003 176.600 0.179 0.000 1.024 254 E CA -0.005 56.479 56.400 0.139 0.000 0.903 254 E CB 0.509 30.338 29.700 0.215 0.000 0.963 254 E HN 0.677 nan 8.360 nan 0.000 0.432 255 T N -0.540 114.073 114.554 0.099 0.000 2.927 255 T HA 0.697 5.047 4.350 -0.001 0.000 0.286 255 T C 0.003 174.606 174.700 -0.162 0.000 1.040 255 T CA -0.857 61.216 62.100 -0.045 0.000 1.010 255 T CB 0.850 69.726 68.868 0.014 0.000 1.177 255 T HN 0.289 nan 8.240 nan 0.000 0.546 256 I N 0.563 120.979 120.570 -0.256 0.000 2.509 256 I HA 0.416 4.585 4.170 -0.001 0.000 0.293 256 I C -0.491 175.569 176.117 -0.095 0.000 1.020 256 I CA -1.277 59.858 61.300 -0.274 0.000 1.088 256 I CB 2.008 39.729 38.000 -0.466 0.000 1.267 256 I HN 0.561 nan 8.210 nan 0.000 0.430 257 I N 7.473 128.027 120.570 -0.027 0.000 2.379 257 I HA 0.165 4.334 4.170 -0.001 0.000 0.290 257 I C -1.818 174.314 176.117 0.026 0.000 1.063 257 I CA -1.417 59.891 61.300 0.014 0.000 1.351 257 I CB 0.550 38.573 38.000 0.038 0.000 1.410 257 I HN 0.314 nan 8.210 nan 0.000 0.505 258 P HA 0.143 nan 4.420 nan 0.000 0.225 258 P C -1.032 176.296 177.300 0.046 0.000 1.813 258 P CA 0.117 63.237 63.100 0.033 0.000 1.013 258 P CB -0.136 31.576 31.700 0.020 0.000 1.961 259 D N 1.248 121.684 120.400 0.061 0.000 2.756 259 D HA 0.339 4.978 4.640 -0.001 0.000 0.226 259 D C -1.928 174.417 176.300 0.075 0.000 1.186 259 D CA -2.273 51.762 54.000 0.058 0.000 0.845 259 D CB 1.871 42.701 40.800 0.050 0.000 1.610 259 D HN -0.233 nan 8.370 nan 0.000 0.465 260 P HA -0.054 nan 4.420 nan 0.000 0.219 260 P C 0.534 177.877 177.300 0.071 0.000 1.146 260 P CA 1.232 64.369 63.100 0.062 0.000 0.808 260 P CB 0.212 31.936 31.700 0.040 0.000 0.779 261 A N -0.402 122.457 122.820 0.065 0.000 1.871 261 A HA 0.166 4.485 4.320 -0.001 0.000 0.211 261 A C 2.462 180.096 177.584 0.084 0.000 1.207 261 A CA 1.382 53.459 52.037 0.066 0.000 0.620 261 A CB -1.657 17.373 19.000 0.049 0.000 0.860 261 A HN 0.230 nan 8.150 nan 0.000 0.450 262 G N 0.951 109.797 108.800 0.078 0.000 2.448 262 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.219 262 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.219 262 G C 1.557 176.523 174.900 0.110 0.000 1.127 262 G CA 1.272 46.419 45.100 0.079 0.000 0.766 262 G HN 0.744 nan 8.290 nan 0.000 0.552 263 K N 0.366 120.857 120.400 0.153 0.000 2.211 263 K HA 0.050 4.370 4.320 -0.001 0.000 0.204 263 K C 2.088 178.896 176.600 0.346 0.000 1.047 263 K CA 0.914 57.352 56.287 0.251 0.000 0.935 263 K CB -0.396 32.336 32.500 0.386 0.000 0.728 263 K HN 0.355 nan 8.250 nan 0.000 0.452 264 L N 1.067 122.450 121.223 0.266 0.000 2.376 264 L HA -0.090 4.249 4.340 -0.001 0.000 0.219 264 L C 2.374 179.340 176.870 0.160 0.000 1.133 264 L CA 0.778 55.767 54.840 0.248 0.000 0.816 264 L CB -0.324 41.829 42.059 0.156 0.000 0.933 264 L HN 0.090 nan 8.230 nan 0.000 0.449 265 K N -0.601 119.871 120.400 0.120 0.000 2.063 265 K HA -0.239 4.080 4.320 -0.001 0.000 0.208 265 K C 1.827 178.462 176.600 0.059 0.000 1.048 265 K CA 1.589 57.922 56.287 0.076 0.000 0.928 265 K CB -0.847 31.693 32.500 0.068 0.000 0.713 265 K HN 0.480 nan 8.250 nan 0.000 0.442 266 Y N -0.018 120.226 120.300 -0.093 0.000 2.130 266 Y HA -0.043 4.506 4.550 -0.001 0.000 0.287 266 Y C 1.937 177.703 175.900 -0.222 0.000 1.124 266 Y CA 1.454 59.415 58.100 -0.232 0.000 1.118 266 Y CB -0.285 37.907 38.460 -0.447 0.000 0.994 266 Y HN 0.079 nan 8.280 nan 0.000 0.497 267 F N 0.256 120.246 119.950 0.067 0.000 2.186 267 F HA -0.073 4.453 4.527 -0.001 0.000 0.299 267 F C 1.341 177.096 175.800 -0.076 0.000 1.090 267 F CA 1.551 59.530 58.000 -0.034 0.000 1.307 267 F CB -0.545 38.515 39.000 0.100 0.000 1.019 267 F HN 0.030 nan 8.300 nan 0.000 0.489 268 D N 1.232 121.714 120.400 0.137 0.000 2.896 268 D HA 0.140 4.779 4.640 -0.001 0.000 0.240 268 D C -0.300 176.010 176.300 0.017 0.000 1.193 268 D CA 0.122 54.169 54.000 0.079 0.000 0.983 268 D CB -0.460 40.393 40.800 0.087 0.000 1.074 268 D HN 0.184 nan 8.370 nan 0.000 0.496 269 K N 0.000 120.387 120.400 -0.021 0.000 2.780 269 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 269 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 269 K CB 0.000 32.445 32.500 -0.092 0.000 1.064 269 K HN 0.000 nan 8.250 nan 0.000 0.543